Dataset for "An approach for the pore-centred description of adsorption in hierarchical porous materials"

Supporting dataset for: “An approach for the pore-centred description of adsorption in hierarchical porous materials”, J. D. Evans, 2022

Contains:

• structures: Structural models used in YAFF .chk format.
• code: All the code used to generate the pore distributions, adsorption simulations and analysis.
• geometricporosity: Output from zeo++ used in this analysis.
• porestructure: Pore size distribution probes labeled by Pr, Nd, Pm.
• clustering: Metadata produced from the clustering analysis.
• porecenters: Locations of the pore centres combined with the 
• structure in CIF format, where each pore is labeled by Pr, Nd, Pm.
• adsorption: Results of Ar simulation at 87K.